Identification
- Generic Name
- Pyruvaldehyde
- DrugBank Accession Number
- DB03587
- Background
An organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pyruvaldehyde (DB03587)
- Weight
- Average: 72.0627
Monoisotopic: 72.021129372 - Chemical Formula
- C3H4O2
- Synonyms
- 2-ketopropionaldehyde
- 2-oxopropanal
- Acetyl formaldehyde
- Acetylformyl
- alpha-ketopropionaldehyde
- Methyl glyoxal
- Methylglyoxal
- Pyruvic aldehyde
- External IDs
- FEMA NO. 2969
- NSC-337790
- NSC-626580
- NSC-79019
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase A2 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
Pathway Category Non-Ketotic Hyperglycinemia Disease Sarcosinemia Disease Spermidine and Spermine Biosynthesis Metabolic Dihydropyrimidine Dehydrogenase Deficiency (DHPD) Disease Dimethylglycine Dehydrogenase Deficiency Disease Dimethylglycine Dehydrogenase Deficiency Disease Hyperglycinemia, Non-Ketotic Disease Pyruvate Kinase Deficiency Disease 3-Phosphoglycerate Dehydrogenase Deficiency Disease Glycine and Serine Metabolism Metabolic Pyruvate Metabolism Metabolic Leigh Syndrome Disease Pyruvate Dehydrogenase Complex Deficiency Disease Pyruvate Decarboxylase E1 Component Deficiency (PDHE1 Deficiency) Disease Pyruvaldehyde Degradation Metabolic Primary Hyperoxaluria II, PH2 Disease - Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your softwareCalcium carbimide The risk or severity of adverse effects can be increased when Calcium carbimide is combined with Pyruvaldehyde. Disulfiram The risk or severity of adverse effects can be increased when Disulfiram is combined with Pyruvaldehyde. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alpha ketoaldehydes. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alpha ketoaldehydes
- Alternative Parents
- Ketones / Short-chain aldehydes / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alpha-ketoaldehyde / Hydrocarbon derivative / Ketone / Organic oxide / Short-chain aldehyde
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- propanals, 2-oxo aldehyde (CHEBI:17158) / a ketoaldehyde (METHYL-GLYOXAL)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 722KLD7415
- CAS number
- 78-98-8
- InChI Key
- AIJULSRZWUXGPQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
- IUPAC Name
- 2-oxopropanal
- SMILES
- CC(=O)C=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001167
- KEGG Compound
- C00546
- PubChem Compound
- 880
- PubChem Substance
- 46509036
- ChemSpider
- 857
- 1373350
- ChEBI
- 17158
- ChEMBL
- CHEMBL170721
- ZINC
- ZINC000001532681
- PDBe Ligand
- MIE
- Wikipedia
- Methylglyoxal
- PDB Entries
- 7ubz
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 180.0 mg/mL ALOGPS logP -0.38 ALOGPS logP 0.2 Chemaxon logS 0.4 ALOGPS pKa (Strongest Acidic) 16.38 Chemaxon pKa (Strongest Basic) -8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 17.05 m3·mol-1 Chemaxon Polarizability 6.42 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.994 Blood Brain Barrier + 0.9794 Caco-2 permeable + 0.5598 P-glycoprotein substrate Non-substrate 0.8244 P-glycoprotein inhibitor I Non-inhibitor 0.8567 P-glycoprotein inhibitor II Non-inhibitor 0.8911 Renal organic cation transporter Non-inhibitor 0.9244 CYP450 2C9 substrate Non-substrate 0.8232 CYP450 2D6 substrate Non-substrate 0.919 CYP450 3A4 substrate Non-substrate 0.7631 CYP450 1A2 substrate Non-inhibitor 0.8997 CYP450 2C9 inhibitor Non-inhibitor 0.9385 CYP450 2D6 inhibitor Non-inhibitor 0.9613 CYP450 2C19 inhibitor Non-inhibitor 0.9413 CYP450 3A4 inhibitor Non-inhibitor 0.9845 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9522 Ames test AMES toxic 0.8289 Carcinogenicity Carcinogens 0.588 Biodegradation Ready biodegradable 0.9186 Rat acute toxicity 2.0227 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9636 hERG inhibition (predictor II) Non-inhibitor 0.9721
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 102.4376435 predictedDarkChem Lite v0.1.0 [M-H]- 102.4433435 predictedDarkChem Lite v0.1.0 [M-H]- 102.3988435 predictedDarkChem Lite v0.1.0 [M-H]- 102.4073435 predictedDarkChem Lite v0.1.0 [M-H]- 117.89848 predictedDeepCCS 1.0 (2019) [M+H]+ 102.8888435 predictedDarkChem Lite v0.1.0 [M+H]+ 102.8765435 predictedDarkChem Lite v0.1.0 [M+H]+ 102.8541435 predictedDarkChem Lite v0.1.0 [M+H]+ 102.9673435 predictedDarkChem Lite v0.1.0 [M+H]+ 119.844 predictedDeepCCS 1.0 (2019) [M+Na]+ 102.7425435 predictedDarkChem Lite v0.1.0 [M+Na]+ 102.6323435 predictedDarkChem Lite v0.1.0 [M+Na]+ 102.6846435 predictedDarkChem Lite v0.1.0 [M+Na]+ 102.6323435 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.0151 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
- Gene Name
- PLA2G1B
- Uniprot ID
- P04054
- Uniprot Name
- Phospholipase A2
- Molecular Weight
- 16359.535 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 28, 2022 02:13